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Selected Publications

• FragNet: A Graph Neural Network for Molecular Property Prediction with Four Layers of Interpretability
  Gihan Panapitiya, P Gao, C M Maupin and E G Saldanha
  arXiv preprint arXiv:2410.12156


• Impact of Molecular Representations on Deep Learning Model Comparisons in Drug Response Predictions
  Gihan Panapitiya, Rajeev Jain, Carter Knuston, Andrew McNaughton, Justin M Wozniak, Thomas Brettin, Rick Stevens, Neeraj Kumar
  


• Outlier-Based Domain of Applicability Identification for Materials Property Prediction Models
  Gihan Panapitiya, Emily Saldanha
  


• Machine-learning Prediction of CO Adsorption in Thiolated Ag-alloyed Au Nanoclusters
  Gihan Panapitiya, Guillermo Avendaño-Franco, Pengju Ren, Xiaodong Wen, Yongwang Li and James P. Lewis
  Journal of the American Chemical Society 140 (50) 17508-17514 (Cover page)


• Structural and catalytic properties of the Au_25-xAg_x(SCH₃)₁₈ (x= 6, 7, 8) Nanocluster
  Gihan Panapitiya, Hong Wang, Yuxiang Chen, Ejas Hussain, Rongchao Jin, James P Lewis
  Physical Chemistry Chemical Physics 20 (20), 13747-13756


• Controlling Ag-doping in [Ag_xAu_25-x(SC₆H₁₁)₁₈]⁻ nanoclusters: cryogenic optical, electronic and electrocatalytic properties
  Renxi Jin, Shuo Zhao, Chong Liu, Meng Zhou, Gihan Panapitiya, Yan Xing, Nathaniel L. Rosi, James P. Lewis and Rongchao Jin
  Nanoscale 9 (48), 19183-19190


• Optical absorption and disorder in delafossites
  Tess R. Senty, Barry Haycock, Jonathan Lekse, Christopher Matranga, Hong Wang, Gihan Panapitiya, Alan D. Bristow, and James P. Lewis
  Applied Physics Letters 111 (1), 012102


• Slow Relaxation of Surface Plasmon Excitations in Au55: The Key to Efficient Plasmonic Heating in Au/TiO₂
  Oshadha Ranasingha, Hong Wang, Vladimír Zobač, Pavel Jelínek, Gihan Panapitiya, Amanda J. Neukirch, Oleg V. Prezhdo, and James P. Lewis
  The journal of physical chemistry letters 7 (8), 1563-1569


• Monte Carlo Simulation of Polymer solarcells
  Gihan Panapitiya and K.A.I.L. Wijewardena Gamalath